9-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 207071
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H19NO5/c1-2-13-9-20(23)27-21-15(13)4-6-17-16(21)11-22(12-26-17)14-3-5-18-19(10-14)25-8-7-24-18/h3-6,9-10H,2,7-8,11-12H2,1H3
• InChIKey: UDCHVYDSGMLPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164262981
• PubChem CID: 1777942

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.653877
• LogD (pH = 7.4): 3.653877
• Log P: 3.653877
• Molar Refractivity: 99.7339 cm^3
• Polarizability: 38.060238 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds